N-benzyl-4-methyl-N-[(Z)-5-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-phenylpent-4-en-2-ynyl]benzenesulfonamide

C36H34N2O4S2 — CID 101490263

IUPACN-benzyl-4-methyl-N-[(Z)-5-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-phenylpent-4-en-2-ynyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N2CC=C(/C=C(\C#CCN(Cc3ccccc3)S(=O)(=O)c3ccc(C)cc3)c3ccccc3)C2)cc1
InChIInChI=1S/C36H34N2O4S2/c1-29-15-19-35(20-16-29)43(39,40)37(27-31-10-5-3-6-11-31)24-9-14-34(33-12-7-4-8-13-33)26-32-23-25-38(28-32)44(41,42)36-21-17-30(2)18-22-36/h3-8,10-13,15-23,26H,24-25,27-28H2,1-2H3/b34-26+
InChIKeyWXUMFMSNPUEISG-JJNGWGCYSA-N
MW622.81 g/mol
LogP6.21
Rot. Bonds9

About N-benzyl-4-methyl-N-[(Z)-5-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-phenylpent-4-en-2-ynyl]benzenesulfonamide

N-benzyl-4-methyl-N-[(Z)-5-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-phenylpent-4-en-2-ynyl]benzenesulfonamide (PubChem CID 101490263) has the molecular formula C36H34N2O4S2 and a molecular weight of 622.81 g/mol. Its IUPAC name is N-benzyl-4-methyl-N-[(Z)-5-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-phenylpent-4-en-2-ynyl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-methyl-N-[(Z)-5-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-phenylpent-4-en-2-ynyl]benzenesulfonamide
PubChem CID101490263
Molecular FormulaC36H34N2O4S2
Molecular Weight622.81 g/mol
Exact Mass622.20
IUPAC NameN-benzyl-4-methyl-N-[(Z)-5-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-phenylpent-4-en-2-ynyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N2CC=C(/C=C(\C#CCN(Cc3ccccc3)S(=O)(=O)c3ccc(C)cc3)c3ccccc3)C2)cc1
InChIInChI=1S/C36H34N2O4S2/c1-29-15-19-35(20-16-29)43(39,40)37(27-31-10-5-3-6-11-31)24-9-14-34(33-12-7-4-8-13-33)26-32-23-25-38(28-32)44(41,42)36-21-17-30(2)18-22-36/h3-8,10-13,15-23,26H,24-25,27-28H2,1-2H3/b34-26+
InChIKeyWXUMFMSNPUEISG-JJNGWGCYSA-N
XLogP6.21
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.81
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylprop-1-enyl]-3,6-dihydro-2H-pyridine
CID 71483486
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl 3-oxo-3-phenylpropanoate
CID 101135511
methyl 4-[cyclopenten-1-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate
CID 11256523
1-(4-methylphenyl)sulfonyl-3-[(E)-prop-1-enyl]-2,5-dihydropyrrole
CID 153475099
3-[(E)-2-(4-methylphenyl)ethenyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 135054306
4-methyl-N,N-diphenacylbenzenesulfonamide
CID 13015122
N,N-bis[(Z)-4,6-diphenylhex-3-en-5-ynyl]-4-methylbenzenesulfonamide
CID 25227650
N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide
CID 162397950
N-benzyl-N-ethyl-4-morpholin-4-ylsulfonylbenzenesulfonamide
CID 1167021
4-[[(4-carboxyphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 123408853
2-[benzyl(methyl)amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 27133695

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-methyl-N-[(Z)-5-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-phenylpent-4-en-2-ynyl]benzenesulfonamide?
The IUPAC name of N-benzyl-4-methyl-N-[(Z)-5-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-phenylpent-4-en-2-ynyl]benzenesulfonamide (CID 101490263) is N-benzyl-4-methyl-N-[(Z)-5-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-phenylpent-4-en-2-ynyl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-4-methyl-N-[(Z)-5-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-phenylpent-4-en-2-ynyl]benzenesulfonamide?
The canonical SMILES for N-benzyl-4-methyl-N-[(Z)-5-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-phenylpent-4-en-2-ynyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N2CC=C(/C=C(\C#CCN(Cc3ccccc3)S(=O)(=O)c3ccc(C)cc3)c3ccccc3)C2)cc1.
What is the InChIKey of N-benzyl-4-methyl-N-[(Z)-5-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-phenylpent-4-en-2-ynyl]benzenesulfonamide?
The InChIKey is WXUMFMSNPUEISG-JJNGWGCYSA-N. The full InChI is InChI=1S/C36H34N2O4S2/c1-29-15-19-35(20-16-29)43(39,40)37(27-31-10-5-3-6-11-31)24-9-14-34(33-12-7-4-8-13-33)26-32-23-25-38(28-32)44(41,42)36-21-17-30(2)18-22-36/h3-8,10-13,15-23,26H,24-25,27-28H2,1-2H3/b34-26+.
What are the key properties of N-benzyl-4-methyl-N-[(Z)-5-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-phenylpent-4-en-2-ynyl]benzenesulfonamide?
N-benzyl-4-methyl-N-[(Z)-5-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-phenylpent-4-en-2-ynyl]benzenesulfonamide has a molecular weight of 622.81 g/mol, XLogP of 6.21, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-methyl-N-[(Z)-5-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-phenylpent-4-en-2-ynyl]benzenesulfonamide is sourced from PubChem (CID 101490263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).